[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate

C20H21FN9O11P — CID 137123189

IUPAC[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OC2[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@]23O)c(=O)[nH]1
InChIInChI=1S/C20H21FN9O11P/c21-10-18(29-3-25-6-13(29)23-2-24-15(6)33)39-11-12(20(10,11)35)41-42(36,37)40-9-8(32)5(1-31)38-17(9)30-4-26-7-14(30)27-19(22)28-16(7)34/h2-5,8-12,17-18,31-32,35H,1H2,(H,36,37)(H,23,24,33)(H3,22,27,28,34)/t5-,8-,9-,10+,11-,12?,17-,18-,20+/m1/s1
InChIKeyXBXNLRVPRLNKFE-UXZFYQAGSA-N
MW613.41 g/mol
LogP-3.06
Rot. Bonds7

About [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate

[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate (PubChem CID 137123189) has the molecular formula C20H21FN9O11P and a molecular weight of 613.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate
PubChem CID137123189
Molecular FormulaC20H21FN9O11P
Molecular Weight613.41 g/mol
Exact Mass613.11
IUPAC Name[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OC2[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@]23O)c(=O)[nH]1
InChIInChI=1S/C20H21FN9O11P/c21-10-18(29-3-25-6-13(29)23-2-24-15(6)33)39-11-12(20(10,11)35)41-42(36,37)40-9-8(32)5(1-31)38-17(9)30-4-26-7-14(30)27-19(22)28-16(7)34/h2-5,8-12,17-18,31-32,35H,1H2,(H,36,37)(H,23,24,33)(H3,22,27,28,34)/t5-,8-,9-,10+,11-,12?,17-,18-,20+/m1/s1
InChIKeyXBXNLRVPRLNKFE-UXZFYQAGSA-N
XLogP-3.06
TPSA288.07 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500613.41
LogP ≤ 5-3.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate with MolForge

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Related Compounds

[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
CID 170845327
CID 170845327
2-amino-9-[(2R,3R,4R,5R)-3-[[(E)-[(3R,4S,5R)-4-fluoro-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-ylidene]methoxy]-hydroxyphosphinothioyl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 147475528
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(1S,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-azido-6-hydroxy-2-oxabicyclo[3.1.0]hexan-4-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 137123391
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567331
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
Guanosine-3'-monophosphate disodium
CID 170847403
CID 137179828
CID 137179828
2-amino-9-[(2R,3S,4R,5R)-3-[[(1R,3R,4S,5S)-3-(2-amino-6-oxo-1H-purin-9-yl)-5-fluoro-4-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155048276
2-amino-9-[(2R,3R,4S,5R)-3-[[(1R,3R,4S,5S)-3-(6-aminopurin-9-yl)-4-fluoro-5-hydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphinothioyl]oxy-4-fluoro-5-(hydroxymethyl)thiolan-2-yl]-1H-purin-6-one
CID 137122999
2-[(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]ethyl [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 137123171

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate?
The IUPAC name of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate (CID 137123189) is [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)OC2[C@H]3O[C@@H](n4cnc5c(=O)[nH]cnc54)[C@H](F)[C@@]23O)c(=O)[nH]1.
What is the InChIKey of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate?
The InChIKey is XBXNLRVPRLNKFE-UXZFYQAGSA-N. The full InChI is InChI=1S/C20H21FN9O11P/c21-10-18(29-3-25-6-13(29)23-2-24-15(6)33)39-11-12(20(10,11)35)41-42(36,37)40-9-8(32)5(1-31)38-17(9)30-4-26-7-14(30)27-19(22)28-16(7)34/h2-5,8-12,17-18,31-32,35H,1H2,(H,36,37)(H,23,24,33)(H3,22,27,28,34)/t5-,8-,9-,10+,11-,12?,17-,18-,20+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate?
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate has a molecular weight of 613.41 g/mol, XLogP of -3.06, 7 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(1R,3R,4R,5S)-4-fluoro-5-hydroxy-3-(6-oxo-1H-purin-9-yl)-2-oxabicyclo[3.1.0]hexan-6-yl] hydrogen phosphate is sourced from PubChem (CID 137123189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).