3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane

C108H124N22O44P3S2- — CID 176532497

About 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane

3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane (PubChem CID 176532497) has the molecular formula C108H124N22O44P3S2- and a molecular weight of 2591.35 g/mol. Its IUPAC name is 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane.

Molecular Properties

• Compound Name: 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane
• PubChem CID: 176532497
• Molecular Formula: C108H124N22O44P3S2-
• Molecular Weight: 2591.35 g/mol
• Exact Mass: 2589.68
• IUPAC Name: 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane
• SMILES: C.O=C=O.O=C=O.[H]/N=c1\ccc2c(-c3cccc(C(=O)NCCOCCOCCC(=O)CCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc5cn(C6CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(OC)OP(=O)(O)OC)O6)c6nc(N)[nH]c(=O)c56)c4)c3)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1C.[H]/N=c1\ccc2c(-c3cccc(C(=O)NCCOCCOCCC(=O)NCCCC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)O)c4)c3)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1C
• InChI: InChI=1S/C61H72N15O26P3S.C44H49N7O14S.2CO2.CH4/c1-36-45(62)16-14-43-52(44-15-17-46(63)56(106(87,88)89)55(44)100-54(36)43)37-8-4-9-38(28-37)58(79)69-21-23-93-25-24-92-22-18-41(77)12-7-20-68-59(80)39-10-5-13-42(29-39)96-34-50(73-75-66)95-27-26-94-33-49(78)67-19-6-11-40-31-76(57-53(40)60(81)72-61(64)71-57)51-30-47(97-35-70-74-65)48(99-51)32-98-104(84,85)102-105(86,91-3)101-103(82,83)90-2;1-27-34(45)12-10-32-40(33-11-13-35(46)43(66(57,58)59)42(33)65-41(27)32)29-6-2-7-30(23-29)44(56)49-16-18-61-20-19-60-17-14-37(53)48-15-4-9-36(52)28-5-3-8-31(24-28)64-25-38(50-51-47)63-22-21-62-26-39(54)55;2*2-1-3;/h4-5,8-10,13-17,28-29,31,47-48,50-51,62H,7,12,18-27,30,32-35,63H2,1-3H3,(H,67,78)(H,68,80)(H,69,79)(H,82,83)(H,84,85)(H,87,88,89)(H3,64,71,72,81);2-3,5-8,10-13,23-24,38,45H,4,9,14-22,25-26,46H2,1H3,(H,48,53)(H,49,56)(H,54,55)(H,57,58,59);;;1H4/p-1/b62-45+;45-34+
• InChIKey: DUQIRIYBKZARPB-IIYPUHPJSA-M
• XLogP: 10.20
• TPSA: 994.37 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 50
• Rotatable Bonds: 68
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2591.35
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane?

The IUPAC name of 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane (CID 176532497) is 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane.

What is the SMILES notation for 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane?

The canonical SMILES for 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane is C.O=C=O.O=C=O.[H]/N=c1\ccc2c(-c3cccc(C(=O)NCCOCCOCCC(=O)CCCNC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)NCC#Cc5cn(C6CC(OCN=[N+]=[N-])C(COP(=O)(O)OP(=O)(OC)OP(=O)(O)OC)O6)c6nc(N)[nH]c(=O)c56)c4)c3)c3ccc(N)c(S(=O)(=O)O)c3oc-2c1C.[H]/N=c1\ccc2c(-c3cccc(C(=O)NCCOCCOCCC(=O)NCCCC(=O)c4cccc(OCC(N=[N+]=[N-])OCCOCC(=O)O)c4)c3)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1C.

What is the InChIKey of 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane?

The InChIKey is DUQIRIYBKZARPB-IIYPUHPJSA-M. The full InChI is InChI=1S/C61H72N15O26P3S.C44H49N7O14S.2CO2.CH4/c1-36-45(62)16-14-43-52(44-15-17-46(63)56(106(87,88)89)55(44)100-54(36)43)37-8-4-9-38(28-37)58(79)69-21-23-93-25-24-92-22-18-41(77)12-7-20-68-59(80)39-10-5-13-42(29-39)96-34-50(73-75-66)95-27-26-94-33-49(78)67-19-6-11-40-31-76(57-53(40)60(81)72-61(64)71-57)51-30-47(97-35-70-74-65)48(99-51)32-98-104(84,85)102-105(86,91-3)101-103(82,83)90-2;1-27-34(45)12-10-32-40(33-11-13-35(46)43(66(57,58)59)42(33)65-41(27)32)29-6-2-7-30(23-29)44(56)49-16-18-61-20-19-60-17-14-37(53)48-15-4-9-36(52)28-5-3-8-31(24-28)64-25-38(50-51-47)63-22-21-62-26-39(54)55;2*2-1-3;/h4-5,8-10,13-17,28-29,31,47-48,50-51,62H,7,12,18-27,30,32-35,63H2,1-3H3,(H,67,78)(H,68,80)(H,69,79)(H,82,83)(H,84,85)(H,87,88,89)(H3,64,71,72,81);2-3,5-8,10-13,23-24,38,45H,4,9,14-22,25-26,46H2,1H3,(H,48,53)(H,49,56)(H,54,55)(H,57,58,59);;;1H4/p-1/b62-45+;45-34+;;;.

What are the key properties of 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane?

3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane has a molecular weight of 2591.35 g/mol, XLogP of 10.20, 68 rotatable bonds, 15 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-9-[3-[2-[2-[6-[[3-[2-[2-[2-[3-[2-amino-7-[4-(azidomethoxy)-5-[[hydroxy-[[hydroxy(methoxy)phosphoryl]oxy-methoxyphosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-2-oxoethoxy]ethoxy]-2-azidoethoxy]benzoyl]amino]-3-oxohexoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonic acid;3-amino-9-[3-[2-[2-[3-[[4-[3-[2-azido-2-[2-(carboxymethoxy)ethoxy]ethoxy]phenyl]-4-oxobutyl]amino]-3-oxopropoxy]ethoxy]ethylcarbamoyl]phenyl]-6-imino-5-methylxanthene-4-sulfonate;bis(carbon dioxide);methane is sourced from PubChem (CID 176532497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).