[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C14H21N4O13P3 — CID 138702569

IUPAC[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C14H21N4O13P3/c1-7(2)14(20)10(19)9(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(14)18-4-3-8-11(15)16-6-17-12(8)18/h3-4,6,9-10,13,19-20H,1,5H2,2H3,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/t9-,10-,13-,14-/m1/s1
InChIKeyCPMUVNPNGRZMMR-DMTCVQMQSA-N
MW546.26 g/mol
LogP-0.08
Rot. Bonds9

About [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 138702569) has the molecular formula C14H21N4O13P3 and a molecular weight of 546.26 g/mol. Its IUPAC name is [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID138702569
Molecular FormulaC14H21N4O13P3
Molecular Weight546.26 g/mol
Exact Mass546.03
IUPAC Name[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESC=C(C)[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C14H21N4O13P3/c1-7(2)14(20)10(19)9(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(14)18-4-3-8-11(15)16-6-17-12(8)18/h3-4,6,9-10,13,19-20H,1,5H2,2H3,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/t9-,10-,13-,14-/m1/s1
InChIKeyCPMUVNPNGRZMMR-DMTCVQMQSA-N
XLogP-0.08
TPSA266.24 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500546.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl dihydrogen phosphate
CID 71199518
[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154732909
[[(2S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-methyl-1,3-oxathiolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10164296
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 172642510
[[(2R,3R,4R,5R)-5-(4-amino-5-hydrazinylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 91063794
[[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphinothioyl] phosphono hydrogen phosphate
CID 126723576
[[(2R,3R,4R,5R)-5-[4-amino-5-(1,3-oxazol-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46186265
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
CID 175677559
[[5-[4-amino-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 75166418
[[(2R,3R,4R,5R)-5-[4-amino-5-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 66561512
[(2R,3R,4R,5R)-5-[4-amino-5-(2-methoxyethenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 87846970
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 175676082

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 138702569) is [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is C=C(C)[C@@]1(O)[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is CPMUVNPNGRZMMR-DMTCVQMQSA-N. The full InChI is InChI=1S/C14H21N4O13P3/c1-7(2)14(20)10(19)9(5-28-33(24,25)31-34(26,27)30-32(21,22)23)29-13(14)18-4-3-8-11(15)16-6-17-12(8)18/h3-4,6,9-10,13,19-20H,1,5H2,2H3,(H,24,25)(H,26,27)(H2,15,16,17)(H2,21,22,23)/t9-,10-,13-,14-/m1/s1.
What are the key properties of [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 546.26 g/mol, XLogP of -0.08, 9 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-prop-1-en-2-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 138702569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).