[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid

C22H29N8O8P — CID 67617924

IUPAC[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid
SMILESCNC(=O)C(CN(N1CN([C@@H]2O[C@H](CO)C(O)C2O)c2ncnc(N)c21)P(=O)(O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H29N8O8P/c1-24-21(34)13(12-6-25-14-5-3-2-4-11(12)14)7-30(39(35,36)37)29-10-28(20-16(29)19(23)26-9-27-20)22-18(33)17(32)15(8-31)38-22/h2-6,9,13,15,17-18,22,25,31-33H,7-8,10H2,1H3,(H,24,34)(H2,23,26,27)(H2,35,36,37)/t13?,15-,17?,18?,22-/m1/s1
InChIKeyDPDNIPZQXBCOOS-USOZLROASA-N
MW564.50 g/mol
LogP-1.60
Rot. Bonds8

About [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid

[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid (PubChem CID 67617924) has the molecular formula C22H29N8O8P and a molecular weight of 564.50 g/mol. Its IUPAC name is [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid.

Molecular Properties

Compound Name[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid
PubChem CID67617924
Molecular FormulaC22H29N8O8P
Molecular Weight564.50 g/mol
Exact Mass564.18
IUPAC Name[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid
SMILESCNC(=O)C(CN(N1CN([C@@H]2O[C@H](CO)C(O)C2O)c2ncnc(N)c21)P(=O)(O)O)c1c[nH]c2ccccc12
InChIInChI=1S/C22H29N8O8P/c1-24-21(34)13(12-6-25-14-5-3-2-4-11(12)14)7-30(39(35,36)37)29-10-28(20-16(29)19(23)26-9-27-20)22-18(33)17(32)15(8-31)38-22/h2-6,9,13,15,17-18,22,25,31-33H,7-8,10H2,1H3,(H,24,34)(H2,23,26,27)(H2,35,36,37)/t13?,15-,17?,18?,22-/m1/s1
InChIKeyDPDNIPZQXBCOOS-USOZLROASA-N
XLogP-1.60
TPSA233.86 Ų
H-Bond Donors8
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 5-1.60
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid with MolForge

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Related Compounds

(2R,3R,4S,5R)-2-(6-amino-7-fluoro-8H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 174585334
(2R,3R,4S,5R)-2-[6-amino-7-(1H-azepin-2-yl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 174659172
(2R,3R,4S,5R)-2-[6-amino-7-(1,2-dihydroxyheptyl)-8H-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 134249684
2-[6-amino-8-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 135627767
[(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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-2-[1-(1H-indol-3-yl)ethyl]oxolane-3,4-diol
CID 70869217
[[5-(9,11-dimethyl-1,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraen-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90265430
(2R,3R,4S,5R)-2-[6-amino-2-[2-(1H-indol-3-yl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 15036665
3-amino-3-(1H-indol-3-yl)-N,2-dimethylpropanamide
CID 59878227
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
[[(2R,3S,4R,5R)-5-(6-amino-7,8-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 42626575
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405

Frequently Asked Questions

What is the IUPAC name of [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid?
The IUPAC name of [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid (CID 67617924) is [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid.
What is the SMILES notation for [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid?
The canonical SMILES for [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid is CNC(=O)C(CN(N1CN([C@@H]2O[C@H](CO)C(O)C2O)c2ncnc(N)c21)P(=O)(O)O)c1c[nH]c2ccccc12.
What is the InChIKey of [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid?
The InChIKey is DPDNIPZQXBCOOS-USOZLROASA-N. The full InChI is InChI=1S/C22H29N8O8P/c1-24-21(34)13(12-6-25-14-5-3-2-4-11(12)14)7-30(39(35,36)37)29-10-28(20-16(29)19(23)26-9-27-20)22-18(33)17(32)15(8-31)38-22/h2-6,9,13,15,17-18,22,25,31-33H,7-8,10H2,1H3,(H,24,34)(H2,23,26,27)(H2,35,36,37)/t13?,15-,17?,18?,22-/m1/s1.
What are the key properties of [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid?
[[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid has a molecular weight of 564.50 g/mol, XLogP of -1.60, 8 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-(methylamino)-3-oxopropyl]amino]phosphonic acid is sourced from PubChem (CID 67617924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).