[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid

C33H30N7O12P — CID 11422792

IUPAC[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H30N7O12P/c34-28-25-29(37-13-36-28)40(14-38-25)31-27(44)26(43)24(51-31)12-49-53(47,48)39-8-7-35-30(45)15-1-4-19-18(9-15)32(46)52-33(19)20-5-2-16(41)10-22(20)50-23-11-17(42)3-6-21(23)33/h1-6,9-11,13-14,24,26-27,31,41-44H,7-8,12H2,(H,35,45)(H2,34,36,37)(H2,39,47,48)/t24-,26-,27-,31-/m1/s1
InChIKeyINSWMZCJULJRHS-YUGARCTCSA-N
MW747.61 g/mol
LogP1.14
Rot. Bonds9

About [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid (PubChem CID 11422792) has the molecular formula C33H30N7O12P and a molecular weight of 747.61 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid
PubChem CID11422792
Molecular FormulaC33H30N7O12P
Molecular Weight747.61 g/mol
Exact Mass747.17
IUPAC Name[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H30N7O12P/c34-28-25-29(37-13-36-28)40(14-38-25)31-27(44)26(43)24(51-31)12-49-53(47,48)39-8-7-35-30(45)15-1-4-19-18(9-15)32(46)52-33(19)20-5-2-16(41)10-22(20)50-23-11-17(42)3-6-21(23)33/h1-6,9-11,13-14,24,26-27,31,41-44H,7-8,12H2,(H,35,45)(H2,34,36,37)(H2,39,47,48)/t24-,26-,27-,31-/m1/s1
InChIKeyINSWMZCJULJRHS-YUGARCTCSA-N
XLogP1.14
TPSA282.96 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.61
LogP ≤ 51.14
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[2-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carbonyl)amino]ethoxy]ethoxy]ethyl]phosphonamidic acid
CID 11343420
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-[4-[3-[6-[[3',6'-bis(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl]amino]hexylamino]-3-oxopropyl]triazol-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171378345
2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid
CID 101046655
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-(1H-indol-3-yl)ethyl]phosphonamidic acid
CID 11605556
sodium [(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 23704776
CID 172640163
CID 172640163
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 91691114
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
potassium [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 23696311
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-(4-hydroxyphenyl)propyl hydrogen phosphate
CID 46864259
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid (CID 11422792) is [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)NCCNC(=O)c2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid?
The InChIKey is INSWMZCJULJRHS-YUGARCTCSA-N. The full InChI is InChI=1S/C33H30N7O12P/c34-28-25-29(37-13-36-28)40(14-38-25)31-27(44)26(43)24(51-31)12-49-53(47,48)39-8-7-35-30(45)15-1-4-19-18(9-15)32(46)52-33(19)20-5-2-16(41)10-22(20)50-23-11-17(42)3-6-21(23)33/h1-6,9-11,13-14,24,26-27,31,41-44H,7-8,12H2,(H,35,45)(H2,34,36,37)(H2,39,47,48)/t24-,26-,27-,31-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid?
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid has a molecular weight of 747.61 g/mol, XLogP of 1.14, 9 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-N-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]ethyl]phosphonamidic acid is sourced from PubChem (CID 11422792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).