2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

C21H27N11O7 — CID 137213098

IUPAC2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CNO[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C21H27N11O7/c1-7-9(38-19(14(7)34)32-6-25-13-16(32)28-21(23)30-18(13)36)3-26-39-8-2-11(37-10(8)4-33)31-5-24-12-15(31)27-20(22)29-17(12)35/h5-11,14,19,26,33-34H,2-4H2,1H3,(H3,22,27,29,35)(H3,23,28,30,36)/t7-,8+,9-,10-,11-,14-,19-/m1/s1
InChIKeyPOUDKILYTJRLFL-PDICPRGSSA-N
MW545.52 g/mol
LogP-2.52
Rot. Bonds7

About 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 137213098) has the molecular formula C21H27N11O7 and a molecular weight of 545.52 g/mol. Its IUPAC name is 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID137213098
Molecular FormulaC21H27N11O7
Molecular Weight545.52 g/mol
Exact Mass545.21
IUPAC Name2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CNO[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO
InChIInChI=1S/C21H27N11O7/c1-7-9(38-19(14(7)34)32-6-25-13-16(32)28-21(23)30-18(13)36)3-26-39-8-2-11(37-10(8)4-33)31-5-24-12-15(31)27-20(22)29-17(12)35/h5-11,14,19,26,33-34H,2-4H2,1H3,(H3,22,27,29,35)(H3,23,28,30,36)/t7-,8+,9-,10-,11-,14-,19-/m1/s1
InChIKeyPOUDKILYTJRLFL-PDICPRGSSA-N
XLogP-2.52
TPSA259.36 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(2R,4S,5S)-4-[2-[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137000288
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[(2R,5R)-5-(hydroxymethyl)-4-phosphanyloxyoxolan-2-yl]-1H-purin-6-one
CID 137213035
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-oxopentanoate
CID 135409805
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
CID 137179828
CID 137179828

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one (CID 137213098) is 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is C[C@H]1[C@@H](O)[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CNO[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO.
What is the InChIKey of 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is POUDKILYTJRLFL-PDICPRGSSA-N. The full InChI is InChI=1S/C21H27N11O7/c1-7-9(38-19(14(7)34)32-6-25-13-16(32)28-21(23)30-18(13)36)3-26-39-8-2-11(37-10(8)4-33)31-5-24-12-15(31)27-20(22)29-17(12)35/h5-11,14,19,26,33-34H,2-4H2,1H3,(H3,22,27,29,35)(H3,23,28,30,36)/t7-,8+,9-,10-,11-,14-,19-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 545.52 g/mol, XLogP of -2.52, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4S,5R)-4-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-3-methyloxolan-2-yl]methylamino]oxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 137213098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).