[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

C29H29N6O8P — CID 11512859

IUPAC[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C29H29N6O8P/c1-41-20-10-5-8-18(12-20)28(37)34-23-25(36)22(14-42-44(38,39)40)43-29(23)35-16-33-24-26(31-15-32-27(24)35)30-13-19-9-4-7-17-6-2-3-11-21(17)19/h2-12,15-16,22-23,25,29,36H,13-14H2,1H3,(H,34,37)(H,30,31,32)(H2,38,39,40)/t22-,23-,25-,29-/m1/s1
InChIKeyWCJVICQJLSYOTE-BYHVZLFPSA-N
MW620.56 g/mol
LogP2.77
Rot. Bonds10

About [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 11512859) has the molecular formula C29H29N6O8P and a molecular weight of 620.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
PubChem CID11512859
Molecular FormulaC29H29N6O8P
Molecular Weight620.56 g/mol
Exact Mass620.18
IUPAC Name[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILESCOc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1
InChIInChI=1S/C29H29N6O8P/c1-41-20-10-5-8-18(12-20)28(37)34-23-25(36)22(14-42-44(38,39)40)43-29(23)35-16-33-24-26(31-15-32-27(24)35)30-13-19-9-4-7-17-6-2-3-11-21(17)19/h2-12,15-16,22-23,25,29,36H,13-14H2,1H3,(H,34,37)(H,30,31,32)(H2,38,39,40)/t22-,23-,25-,29-/m1/s1
InChIKeyWCJVICQJLSYOTE-BYHVZLFPSA-N
XLogP2.77
TPSA190.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.56
LogP ≤ 52.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate (CID 11512859) is [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is COc1cccc(C(=O)N[C@@H]2[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]2n2cnc3c(NCc4cccc5ccccc45)ncnc32)c1.
What is the InChIKey of [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is WCJVICQJLSYOTE-BYHVZLFPSA-N. The full InChI is InChI=1S/C29H29N6O8P/c1-41-20-10-5-8-18(12-20)28(37)34-23-25(36)22(14-42-44(38,39)40)43-29(23)35-16-33-24-26(31-15-32-27(24)35)30-13-19-9-4-7-17-6-2-3-11-21(17)19/h2-12,15-16,22-23,25,29,36H,13-14H2,1H3,(H,34,37)(H,30,31,32)(H2,38,39,40)/t22-,23-,25-,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 620.56 g/mol, XLogP of 2.77, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-hydroxy-4-[(3-methoxybenzoyl)amino]-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 11512859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).