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

C21H27N11O8 — CID 137000288

IUPAC2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CCNO[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H27N11O8/c22-20-27-15-11(17(36)29-20)24-5-31(15)10-3-8(9(4-33)38-10)40-26-2-1-7-13(34)14(35)19(39-7)32-6-25-12-16(32)28-21(23)30-18(12)37/h5-10,13-14,19,26,33-35H,1-4H2,(H3,22,27,29,36)(H3,23,28,30,37)/t7-,8+,9+,10-,13-,14+,19-/m1/s1
InChIKeyHCHNOBLDMDDLTR-VGBMLQENSA-N
MW561.52 g/mol
LogP-3.40
Rot. Bonds8

About 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

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 (PubChem CID 137000288) has the molecular formula C21H27N11O8 and a molecular weight of 561.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID137000288
Molecular FormulaC21H27N11O8
Molecular Weight561.52 g/mol
Exact Mass561.20
IUPAC Name2-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
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CCNO[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1
InChIInChI=1S/C21H27N11O8/c22-20-27-15-11(17(36)29-20)24-5-31(15)10-3-8(9(4-33)38-10)40-26-2-1-7-13(34)14(35)19(39-7)32-6-25-12-16(32)28-21(23)30-18(12)37/h5-10,13-14,19,26,33-35H,1-4H2,(H3,22,27,29,36)(H3,23,28,30,37)/t7-,8+,9+,10-,13-,14+,19-/m1/s1
InChIKeyHCHNOBLDMDDLTR-VGBMLQENSA-N
XLogP-3.40
TPSA279.59 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.52
LogP ≤ 5-3.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-amino-9-[(2R,4S,5R)-4-aminooxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135756377
2-amino-9-[5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 136931549
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
bis(2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one);carbon monoxide;ruthenium(2+);dichloride
CID 135466942
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
2-amino-9-[(2R,3R,4S,5R)-5-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethoxymethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 135508741
2-amino-9-[(2R,4S,5R)-5-(hydroxymethyl)-4-prop-2-ynoxyoxolan-2-yl]-1H-purin-6-one
CID 136985529
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
Guanosine-3'-monophosphate disodium
CID 170847403

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1nc2c(ncn2[C@@H]2O[C@H](CCNO[C@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1.
What is the InChIKey of 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?
The InChIKey is HCHNOBLDMDDLTR-VGBMLQENSA-N. The full InChI is InChI=1S/C21H27N11O8/c22-20-27-15-11(17(36)29-20)24-5-31(15)10-3-8(9(4-33)38-10)40-26-2-1-7-13(34)14(35)19(39-7)32-6-25-12-16(32)28-21(23)30-18(12)37/h5-10,13-14,19,26,33-35H,1-4H2,(H3,22,27,29,36)(H3,23,28,30,37)/t7-,8+,9+,10-,13-,14+,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 561.52 g/mol, XLogP of -3.40, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137000288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).