[5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate

C12H14N6O7P- — CID 162680200

IUPAC[5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
SMILES[H]/N=C(\N)c1cn(C2C=C(O)C(COP(=O)([O-])O)O2)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C12H15N6O7P/c13-9(14)4-2-18(10-8(4)11(20)17-12(15)16-10)7-1-5(19)6(25-7)3-24-26(21,22)23/h1-2,6-7,19H,3H2,(H3,13,14)(H2,21,22,23)(H3,15,16,17,20)/p-1
InChIKeyXBHMOWNMTVTGHC-UHFFFAOYSA-M
MW385.25 g/mol
LogP-1.59
Rot. Bonds5

About [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate

[5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate (PubChem CID 162680200) has the molecular formula C12H14N6O7P- and a molecular weight of 385.25 g/mol. Its IUPAC name is [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
PubChem CID162680200
Molecular FormulaC12H14N6O7P-
Molecular Weight385.25 g/mol
Exact Mass385.07
IUPAC Name[5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate
SMILES[H]/N=C(\N)c1cn(C2C=C(O)C(COP(=O)([O-])O)O2)c2nc(N)[nH]c(=O)c12
InChIInChI=1S/C12H15N6O7P/c13-9(14)4-2-18(10-8(4)11(20)17-12(15)16-10)7-1-5(19)6(25-7)3-24-26(21,22)23/h1-2,6-7,19H,3H2,(H3,13,14)(H2,21,22,23)(H3,15,16,17,20)/p-1
InChIKeyXBHMOWNMTVTGHC-UHFFFAOYSA-M
XLogP-1.59
TPSA225.62 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.25
LogP ≤ 5-1.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-amino-7-[4-hydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 163358895
[2-amino-7-[4-hydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]methylazanium
CID 163358893
[(2R,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2,5-dihydrofuran-2-yl]methyl dihydrogen phosphate
CID 163842595
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
potassium [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 172642536
[(1R,3S)-3-(2-amino-6-oxo-1H-purin-9-yl)cyclopentyl]methyl hydrogen phosphate
CID 147993990
2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136928160
methyl 3-[[2-amino-7-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]propanoate
CID 135497276
7-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 135991849
sodium [5-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155897225
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714

Frequently Asked Questions

What is the IUPAC name of [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate?
The IUPAC name of [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate (CID 162680200) is [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate is [H]/N=C(\N)c1cn(C2C=C(O)C(COP(=O)([O-])O)O2)c2nc(N)[nH]c(=O)c12.
What is the InChIKey of [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate?
The InChIKey is XBHMOWNMTVTGHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N6O7P/c13-9(14)4-2-18(10-8(4)11(20)17-12(15)16-10)7-1-5(19)6(25-7)3-24-26(21,22)23/h1-2,6-7,19H,3H2,(H3,13,14)(H2,21,22,23)(H3,15,16,17,20)/p-1.
What are the key properties of [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate?
[5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate has a molecular weight of 385.25 g/mol, XLogP of -1.59, 5 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-amino-5-carbamimidoyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxy-2,5-dihydrofuran-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 162680200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).