cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C29H46N7O10P — CID 87223104

About cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 87223104) has the molecular formula C29H46N7O10P and a molecular weight of 683.70 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 87223104
• Molecular Formula: C29H46N7O10P
• Molecular Weight: 683.70 g/mol
• Exact Mass: 683.30
• IUPAC Name: cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)N(OC2CCCC2)[C@@H](C)C=O)[C@@H](O)[C@@]1(C)O
• InChI: InChI=1S/C29H46N7O10P/c1-17(14-37)36(46-20-12-8-9-13-20)47(41,34-18(2)26(39)44-19-10-6-5-7-11-19)43-15-21-23(38)29(3,40)27(45-21)35-16-31-22-24(35)32-28(30)33-25(22)42-4/h14,16-21,23,27,38,40H,5-13,15H2,1-4H3,(H,34,41)(H2,30,32,33)/t17-,18-,21+,23+,27+,29+,47?/m0/s1
• InChIKey: MNNSCQXWQFNZPR-LFCUWXBLSA-N
• XLogP: 2.17
• TPSA: 222.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.70
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 87223104) is cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(N[C@@H](C)C(=O)OC2CCCCC2)N(OC2CCCC2)[C@@H](C)C=O)[C@@H](O)[C@@]1(C)O.

What is the InChIKey of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is MNNSCQXWQFNZPR-LFCUWXBLSA-N. The full InChI is InChI=1S/C29H46N7O10P/c1-17(14-37)36(46-20-12-8-9-13-20)47(41,34-18(2)26(39)44-19-10-6-5-7-11-19)43-15-21-23(38)29(3,40)27(45-21)35-16-31-22-24(35)32-28(30)33-25(22)42-4/h14,16-21,23,27,38,40H,5-13,15H2,1-4H3,(H,34,41)(H2,30,32,33)/t17-,18-,21+,23+,27+,29+,47?/m0/s1.

What are the key properties of cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 683.70 g/mol, XLogP of 2.17, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[cyclopentyloxy-[(2S)-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 87223104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).