[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate

C27H30N6O12P2 — CID 135404876

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate (PubChem CID 135404876) has the molecular formula C27H30N6O12P2 and a molecular weight of 692.51 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate
• PubChem CID: 135404876
• Molecular Formula: C27H30N6O12P2
• Molecular Weight: 692.51 g/mol
• Exact Mass: 692.14
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C27H30N6O12P2/c28-27-31-24-21(25(37)32-27)29-13-33(24)26-23(36)22(35)19(44-26)12-43-47(40,41)45-46(38,39)42-9-3-6-20(34)30-16-7-8-18-15(11-16)10-14-4-1-2-5-17(14)18/h1-2,4-5,7-8,11,13,19,22-23,26,35-36H,3,6,9-10,12H2,(H,30,34)(H,38,39)(H,40,41)(H3,28,31,32,37)/t19-,22-,23-,26-/m1/s1
• InChIKey: JRJLDDOOYVCPLH-VJUOEERUSA-N
• XLogP: 1.56
• TPSA: 270.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.51
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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 [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate (CID 135404876) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCC(=O)Nc3ccc4c(c3)Cc3ccccc3-4)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate?

The InChIKey is JRJLDDOOYVCPLH-VJUOEERUSA-N. The full InChI is InChI=1S/C27H30N6O12P2/c28-27-31-24-21(25(37)32-27)29-13-33(24)26-23(36)22(35)19(44-26)12-43-47(40,41)45-46(38,39)42-9-3-6-20(34)30-16-7-8-18-15(11-16)10-14-4-1-2-5-17(14)18/h1-2,4-5,7-8,11,13,19,22-23,26,35-36H,3,6,9-10,12H2,(H,30,34)(H,38,39)(H,40,41)(H3,28,31,32,37)/t19-,22-,23-,26-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate has a molecular weight of 692.51 g/mol, XLogP of 1.56, 12 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-(9H-fluoren-2-ylamino)-4-oxobutyl] hydrogen phosphate is sourced from PubChem (CID 135404876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).