7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one

C25H30N10O8 — CID 135813019

IUPAC7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one
SMILESO=c1[nH]c(N2C3CCCC2n2c(nc4c(ncn4[C@H]4C[C@H](O)[C@@H](CO)O4)c2=O)N3)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C25H30N10O8/c36-6-12-10(38)4-16(42-12)32-8-26-18-20(32)29-25(31-22(18)40)34-14-2-1-3-15(34)35-23(41)19-21(30-24(35)28-14)33(9-27-19)17-5-11(39)13(7-37)43-17/h8-17,36-39H,1-7H2,(H,28,30)(H,29,31,40)/t10-,11-,12+,13+,14?,15?,16+,17+/m0/s1
InChIKeyUOWYSOHELLYEJH-ZDGFDRMYSA-N
MW598.58 g/mol
LogP-1.75
Rot. Bonds5

About 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one

7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one (PubChem CID 135813019) has the molecular formula C25H30N10O8 and a molecular weight of 598.58 g/mol. Its IUPAC name is 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one.

Molecular Properties

Compound Name7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one
PubChem CID135813019
Molecular FormulaC25H30N10O8
Molecular Weight598.58 g/mol
Exact Mass598.22
IUPAC Name7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one
SMILESO=c1[nH]c(N2C3CCCC2n2c(nc4c(ncn4[C@H]4C[C@H](O)[C@@H](CO)O4)c2=O)N3)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C25H30N10O8/c36-6-12-10(38)4-16(42-12)32-8-26-18-20(32)29-25(31-22(18)40)34-14-2-1-3-15(34)35-23(41)19-21(30-24(35)28-14)33(9-27-19)17-5-11(39)13(7-37)43-17/h8-17,36-39H,1-7H2,(H,28,30)(H,29,31,40)/t10-,11-,12+,13+,14?,15?,16+,17+/m0/s1
InChIKeyUOWYSOHELLYEJH-ZDGFDRMYSA-N
XLogP-1.75
TPSA230.93 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.58
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one with MolForge

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Related Compounds

2-(cyclopentylamino)-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676712
(6S,8S)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 135801427
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylsulfanyl-1H-purin-6-one
CID 135513860
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphoric acid
CID 161404625
9-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(2-methylpropylamino)-1H-purin-6-one
CID 136802933
9-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(prop-2-enylamino)-1H-purin-6-one
CID 135471436
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]cyclohexanecarboxamide
CID 139660972
(6S,8R)-8-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-phenyl-5,6,7,8-tetrahydropyrimido[1,2-a]purin-10-one
CID 136778020
2-amino-9-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
CID 137254435
2-[[(2R)-2-hydroxy-2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]ethyl]amino]-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136825416
N-[9-[(2R,4S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
CID 135708392

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one?
The IUPAC name of 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one (CID 135813019) is 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one.
What is the SMILES notation for 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one?
The canonical SMILES for 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one is O=c1[nH]c(N2C3CCCC2n2c(nc4c(ncn4[C@H]4C[C@H](O)[C@@H](CO)O4)c2=O)N3)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one?
The InChIKey is UOWYSOHELLYEJH-ZDGFDRMYSA-N. The full InChI is InChI=1S/C25H30N10O8/c36-6-12-10(38)4-16(42-12)32-8-26-18-20(32)29-25(31-22(18)40)34-14-2-1-3-15(34)35-23(41)19-21(30-24(35)28-14)33(9-27-19)17-5-11(39)13(7-37)43-17/h8-17,36-39H,1-7H2,(H,28,30)(H,29,31,40)/t10-,11-,12+,13+,14?,15?,16+,17+/m0/s1.
What are the key properties of 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one?
7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one has a molecular weight of 598.58 g/mol, XLogP of -1.75, 5 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-16-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2,5,7,9,11,16-hexazatetracyclo[10.3.1.02,10.04,8]hexadeca-4(8),5,9-trien-3-one is sourced from PubChem (CID 135813019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).