[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C10H13FN5O7P — CID 67536616

IUPAC[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@]1(F)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13FN5O7P/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(17)4(23-10)1-22-24(19,20)21/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t4-,6-,7-,10+/m1/s1
InChIKeyCCSBQXIIMRZYHT-CRKDRTNXSA-N
MW365.21 g/mol
LogP-1.78
Rot. Bonds4

About [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 67536616) has the molecular formula C10H13FN5O7P and a molecular weight of 365.21 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID67536616
Molecular FormulaC10H13FN5O7P
Molecular Weight365.21 g/mol
Exact Mass365.05
IUPAC Name[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@]1(F)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C10H13FN5O7P/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(17)4(23-10)1-22-24(19,20)21/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t4-,6-,7-,10+/m1/s1
InChIKeyCCSBQXIIMRZYHT-CRKDRTNXSA-N
XLogP-1.78
TPSA186.07 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 5-1.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

disodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methyloxolan-2-yl]methyl phosphate
CID 175699079
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-5-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 175974055
(2S,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-dihydroxyphosphinothioyloxy-2-fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 175706702
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-5-methyl-4-sulfanyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87114245
[(2R,5S)-5-[(6-aminopurin-9-yl)methyl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 59960729
CID 131877550
CID 131877550
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
CID 131880854
CID 131880854
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 67536616) is [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is Nc1ncnc2c1ncn2[C@]1(F)O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is CCSBQXIIMRZYHT-CRKDRTNXSA-N. The full InChI is InChI=1S/C10H13FN5O7P/c11-10(16-3-15-5-8(12)13-2-14-9(5)16)7(18)6(17)4(23-10)1-22-24(19,20)21/h2-4,6-7,17-18H,1H2,(H2,12,13,14)(H2,19,20,21)/t4-,6-,7-,10+/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 365.21 g/mol, XLogP of -1.78, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-(6-aminopurin-9-yl)-5-fluoro-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 67536616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).