2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C65H105N17O21P2 — CID 121442685

About 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 121442685) has the molecular formula C65H105N17O21P2 and a molecular weight of 1522.60 g/mol. Its IUPAC name is 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• PubChem CID: 121442685
• Molecular Formula: C65H105N17O21P2
• Molecular Weight: 1522.60 g/mol
• Exact Mass: 1521.71
• IUPAC Name: 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
• SMILES: COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](COP(=O)(O)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCCN(CC(=O)O)CCN(C)CCCN(C)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1
• InChI: InChI=1S/C65H105N17O21P2/c1-43(83)67-24-14-17-46(73-64(91)102-65(2,3)4)60(88)72-47(35-44-18-20-45(96-9)21-19-44)61(89)75-55-50(101-62(57(55)87)82-42-71-56-58(76(5)6)69-41-70-59(56)82)40-99-105(94,95)103-48-36-53(81-29-22-51(66)74-63(81)90)100-49(48)39-98-104(92,93)97-34-13-11-10-12-23-68-52(84)37-79-27-16-28-80(38-54(85)86)33-31-78(8)26-15-25-77(7)30-32-79/h18-22,29,41-42,46-50,53,55,57,62,87H,10-17,23-28,30-40H2,1-9H3,(H,67,83)(H,68,84)(H,72,88)(H,73,91)(H,75,89)(H,85,86)(H,92,93)(H,94,95)(H2,66,74,90)/t46-,47+,48?,49-,50-,53-,55?,57+,62-/m1/s1
• InChIKey: FEMIKNRCQYISPL-PYYCLZNBSA-N
• XLogP: 0.97
• TPSA: 472.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 35
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1522.60
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The IUPAC name of 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 121442685) is 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

What is the SMILES notation for 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The canonical SMILES for 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is COc1ccc(C[C@H](NC(=O)[C@@H](CCCNC(C)=O)NC(=O)OC(C)(C)C)C(=O)NC2[C@@H](COP(=O)(O)OC3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCCN(CC(=O)O)CCN(C)CCCN(C)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.

What is the InChIKey of 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

The InChIKey is FEMIKNRCQYISPL-PYYCLZNBSA-N. The full InChI is InChI=1S/C65H105N17O21P2/c1-43(83)67-24-14-17-46(73-64(91)102-65(2,3)4)60(88)72-47(35-44-18-20-45(96-9)21-19-44)61(89)75-55-50(101-62(57(55)87)82-42-71-56-58(76(5)6)69-41-70-59(56)82)40-99-105(94,95)103-48-36-53(81-29-22-51(66)74-63(81)90)100-49(48)39-98-104(92,93)97-34-13-11-10-12-23-68-52(84)37-79-27-16-28-80(38-54(85)86)33-31-78(8)26-15-25-77(7)30-32-79/h18-22,29,41-42,46-50,53,55,57,62,87H,10-17,23-28,30-40H2,1-9H3,(H,67,83)(H,68,84)(H,72,88)(H,73,91)(H,75,89)(H,85,86)(H,92,93)(H,94,95)(H2,66,74,90)/t46-,47+,48?,49-,50-,53-,55?,57+,62-/m1/s1.

What are the key properties of 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?

2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 1522.60 g/mol, XLogP of 0.97, 35 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[11-[2-[6-[[(2R,5R)-3-[[(2S,4S,5R)-3-[[(2S)-2-[[(2R)-5-acetamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-5-[6-(dimethylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyhexylamino]-2-oxoethyl]-4,8-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 121442685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).