1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate

C20H21N6O10P — CID 136601341

IUPAC1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate
SMILESO=C(CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)c(=O)[nH]1)Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H21N6O10P/c27-13(35-10-1-2-11-9(5-10)3-4-21-11)6-22-20-24-17-14(18(30)25-20)23-8-26(17)19-16(29)15(28)12(36-19)7-34-37(31,32)33/h1-5,8,12,15-16,19,21,28-29H,6-7H2,(H2,31,32,33)(H2,22,24,25,30)/t12-,15?,16?,19-/m1/s1
InChIKeyGIRUTVCMDCTSEG-BHDXYNENSA-N
MW536.39 g/mol
LogP-0.65
Rot. Bonds8

About 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate

1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate (PubChem CID 136601341) has the molecular formula C20H21N6O10P and a molecular weight of 536.39 g/mol. Its IUPAC name is 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate.

Molecular Properties

Compound Name1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate
PubChem CID136601341
Molecular FormulaC20H21N6O10P
Molecular Weight536.39 g/mol
Exact Mass536.11
IUPAC Name1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate
SMILESO=C(CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)c(=O)[nH]1)Oc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H21N6O10P/c27-13(35-10-1-2-11-9(5-10)3-4-21-11)6-22-20-24-17-14(18(30)25-20)23-8-26(17)19-16(29)15(28)12(36-19)7-34-37(31,32)33/h1-5,8,12,15-16,19,21,28-29H,6-7H2,(H2,31,32,33)(H2,22,24,25,30)/t12-,15?,16?,19-/m1/s1
InChIKeyGIRUTVCMDCTSEG-BHDXYNENSA-N
XLogP-0.65
TPSA234.14 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500536.39
LogP ≤ 5-0.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate?
The IUPAC name of 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate (CID 136601341) is 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate.
What is the SMILES notation for 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate?
The canonical SMILES for 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate is O=C(CNc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)O)C(O)C2O)c(=O)[nH]1)Oc1ccc2[nH]ccc2c1.
What is the InChIKey of 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate?
The InChIKey is GIRUTVCMDCTSEG-BHDXYNENSA-N. The full InChI is InChI=1S/C20H21N6O10P/c27-13(35-10-1-2-11-9(5-10)3-4-21-11)6-22-20-24-17-14(18(30)25-20)23-8-26(17)19-16(29)15(28)12(36-19)7-34-37(31,32)33/h1-5,8,12,15-16,19,21,28-29H,6-7H2,(H2,31,32,33)(H2,22,24,25,30)/t12-,15?,16?,19-/m1/s1.
What are the key properties of 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate?
1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate has a molecular weight of 536.39 g/mol, XLogP of -0.65, 8 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-indol-5-yl 2-[[9-[(2R,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]acetate is sourced from PubChem (CID 136601341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).