[[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid

C11H18N3O13P3 — CID 90277510

IUPAC[[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid
SMILESO=C1NC2NC=CC2=CN1C1OC(COP(=O)(O)OP(=O)(O)P(=O)(O)O)C(O)C1O
InChIInChI=1S/C11H18N3O13P3/c15-7-6(4-25-29(21,22)27-30(23,24)28(18,19)20)26-10(8(7)16)14-3-5-1-2-12-9(5)13-11(14)17/h1-3,6-10,12,15-16H,4H2,(H,13,17)(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyZWVSRTPWDJHCJW-UHFFFAOYSA-N
MW493.20 g/mol
LogP-1.80
Rot. Bonds7

About [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid

[[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid (PubChem CID 90277510) has the molecular formula C11H18N3O13P3 and a molecular weight of 493.20 g/mol. Its IUPAC name is [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid.

Molecular Properties

Compound Name[[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid
PubChem CID90277510
Molecular FormulaC11H18N3O13P3
Molecular Weight493.20 g/mol
Exact Mass493.01
IUPAC Name[[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid
SMILESO=C1NC2NC=CC2=CN1C1OC(COP(=O)(O)OP(=O)(O)P(=O)(O)O)C(O)C1O
InChIInChI=1S/C11H18N3O13P3/c15-7-6(4-25-29(21,22)27-30(23,24)28(18,19)20)26-10(8(7)16)14-3-5-1-2-12-9(5)13-11(14)17/h1-3,6-10,12,15-16H,4H2,(H,13,17)(H,21,22)(H,23,24)(H2,18,19,20)
InChIKeyZWVSRTPWDJHCJW-UHFFFAOYSA-N
XLogP-1.80
TPSA244.65 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.20
LogP ≤ 5-1.80
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[[(2R,4S,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-1,7a-dihydrofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy(naphthalen-2-ylmethoxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
CID 58989362
[[3,4-dihydroxy-5-(5-methyl-2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118476610
[(2R,5R)-3,4-dihydroxy-5-(2-hydroxy-6-oxo-1,2-dihydropyrimidin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 149285475
[[(2R,3R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 59914663
[(2R,3S,4R)-3,4-dihydroxy-5-(2-methylidene-4-oxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 90224439
[[(2R,3S,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 148653965
[5-(2,4-dioxo-5-sulfanylpyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71438676
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379797
[(2R,3S,4R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 23379800
[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;methane
CID 158880440
[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydrate
CID 155654758

Frequently Asked Questions

What is the IUPAC name of [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid?
The IUPAC name of [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid (CID 90277510) is [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid.
What is the SMILES notation for [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid?
The canonical SMILES for [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid is O=C1NC2NC=CC2=CN1C1OC(COP(=O)(O)OP(=O)(O)P(=O)(O)O)C(O)C1O.
What is the InChIKey of [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid?
The InChIKey is ZWVSRTPWDJHCJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O13P3/c15-7-6(4-25-29(21,22)27-30(23,24)28(18,19)20)26-10(8(7)16)14-3-5-1-2-12-9(5)13-11(14)17/h1-3,6-10,12,15-16H,4H2,(H,13,17)(H,21,22)(H,23,24)(H2,18,19,20).
What are the key properties of [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid?
[[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid has a molecular weight of 493.20 g/mol, XLogP of -1.80, 7 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[[3,4-dihydroxy-5-(2-oxo-7,7a-dihydro-1H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonic acid is sourced from PubChem (CID 90277510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).