2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C65H101N17O25P2 — CID 121445470

About 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 121445470) has the molecular formula C65H101N17O25P2 and a molecular weight of 1582.56 g/mol. Its IUPAC name is 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 121445470
• Molecular Formula: C65H101N17O25P2
• Molecular Weight: 1582.56 g/mol
• Exact Mass: 1581.66
• IUPAC Name: 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-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)O[C@@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1
• InChI: InChI=1S/C65H101N17O25P2/c1-41(83)67-20-12-13-44(73-64(95)106-65(2,3)4)60(92)72-45(31-42-14-16-43(100-7)17-15-42)61(93)75-55-48(105-62(57(55)91)82-40-71-56-58(76(5)6)69-39-70-59(56)82)38-103-109(98,99)107-46-32-51(81-21-18-49(66)74-63(81)94)104-47(46)37-102-108(96,97)101-30-11-9-8-10-19-68-50(84)33-77-22-24-78(34-52(85)86)26-28-80(36-54(89)90)29-27-79(25-23-77)35-53(87)88/h14-18,21,39-40,44-48,51,55,57,62,91H,8-13,19-20,22-38H2,1-7H3,(H,67,83)(H,68,84)(H,72,92)(H,73,95)(H,75,93)(H,85,86)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H2,66,74,94)/t44-,45+,46-,47-,48-,51-,55?,57+,62-/m1/s1
• InChIKey: LOAVPVTWAUOVJI-IGRXJQKXSA-N
• XLogP: -0.90
• TPSA: 546.78 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 39
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1582.56
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

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-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 121445470) is 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-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)O[C@@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(=O)(O)OCCCCCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@H]2O)cc1.

What is the InChIKey of 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is LOAVPVTWAUOVJI-IGRXJQKXSA-N. The full InChI is InChI=1S/C65H101N17O25P2/c1-41(83)67-20-12-13-44(73-64(95)106-65(2,3)4)60(92)72-45(31-42-14-16-43(100-7)17-15-42)61(93)75-55-48(105-62(57(55)91)82-40-71-56-58(76(5)6)69-39-70-59(56)82)38-103-109(98,99)107-46-32-51(81-21-18-49(66)74-63(81)94)104-47(46)37-102-108(96,97)101-30-11-9-8-10-19-68-50(84)33-77-22-24-78(34-52(85)86)26-28-80(36-54(89)90)29-27-79(25-23-77)35-53(87)88/h14-18,21,39-40,44-48,51,55,57,62,91H,8-13,19-20,22-38H2,1-7H3,(H,67,83)(H,68,84)(H,72,92)(H,73,95)(H,75,93)(H,85,86)(H,87,88)(H,89,90)(H,96,97)(H,98,99)(H2,66,74,94)/t44-,45+,46-,47-,48-,51-,55?,57+,62-/m1/s1.

What are the key properties of 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1582.56 g/mol, XLogP of -0.90, 39 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[6-[[(2R,3R,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]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 121445470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).