(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol

C23H30N9O7P — CID 70914644

About (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol

(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol (PubChem CID 70914644) has the molecular formula C23H30N9O7P and a molecular weight of 575.52 g/mol. Its IUPAC name is (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol.

Molecular Properties

• Compound Name: (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol
• PubChem CID: 70914644
• Molecular Formula: C23H30N9O7P
• Molecular Weight: 575.52 g/mol
• Exact Mass: 575.20
• IUPAC Name: (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC2CCOCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-]
• InChI: InChI=1S/C23H30N9O7P/c1-23(30-31-25)18(33)16(38-21(23)32-13-26-17-19(32)27-22(24)28-20(17)35-2)12-37-40(34,29-14-8-10-36-11-9-14)39-15-6-4-3-5-7-15/h3-7,13-14,16,18,21,33H,8-12H2,1-2H3,(H,29,34)(H2,24,27,28)/t16-,18-,21-,23-,40?/m1/s1
• InChIKey: JTNBTUYTBDCYBC-LYOMDOTJSA-N
• XLogP: 2.72
• TPSA: 213.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol?

The IUPAC name of (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol (CID 70914644) is (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol.

What is the SMILES notation for (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol?

The canonical SMILES for (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(NC2CCOCC2)Oc2ccccc2)[C@@H](O)[C@@]1(C)N=[N+]=[N-].

What is the InChIKey of (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol?

The InChIKey is JTNBTUYTBDCYBC-LYOMDOTJSA-N. The full InChI is InChI=1S/C23H30N9O7P/c1-23(30-31-25)18(33)16(38-21(23)32-13-26-17-19(32)27-22(24)28-20(17)35-2)12-37-40(34,29-14-8-10-36-11-9-14)39-15-6-4-3-5-7-15/h3-7,13-14,16,18,21,33H,8-12H2,1-2H3,(H,29,34)(H2,24,27,28)/t16-,18-,21-,23-,40?/m1/s1.

What are the key properties of (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol?

(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol has a molecular weight of 575.52 g/mol, XLogP of 2.72, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol is sourced from PubChem (CID 70914644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).