[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C16H24N5O13P3S2 — CID 137213364

IUPAC[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSSCOC1C[C@H](n2cc(C#CCN)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H24N5O13P3S2/c1-38-39-8-30-10-5-12(21-6-9(3-2-4-17)13-14(21)19-16(18)20-15(13)22)32-11(10)7-31-36(26,27)34-37(28,29)33-35(23,24)25/h6,10-12H,4-5,7-8,17H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,18,19,20,22)/t10?,11-,12-/m1/s1
InChIKeyFMHMJPSFCSGZBL-PQDIPPBSSA-N
MW651.45 g/mol
LogP0.60
Rot. Bonds12

About [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 137213364) has the molecular formula C16H24N5O13P3S2 and a molecular weight of 651.45 g/mol. Its IUPAC name is [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID137213364
Molecular FormulaC16H24N5O13P3S2
Molecular Weight651.45 g/mol
Exact Mass651.00
IUPAC Name[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSSCOC1C[C@H](n2cc(C#CCN)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C16H24N5O13P3S2/c1-38-39-8-30-10-5-12(21-6-9(3-2-4-17)13-14(21)19-16(18)20-15(13)22)32-11(10)7-31-36(26,27)34-37(28,29)33-35(23,24)25/h6,10-12H,4-5,7-8,17H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,18,19,20,22)/t10?,11-,12-/m1/s1
InChIKeyFMHMJPSFCSGZBL-PQDIPPBSSA-N
XLogP0.60
TPSA281.00 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.45
LogP ≤ 50.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(1R)-1-(methyldisulfanyl)ethoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 155631206
[[(3R,5R)-5-[5-(3-aminoprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129121118
[[(3R,5R)-5-[2-amino-5-(2-aminoethynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(tert-butyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174037896
[[(2R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-aminooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 166508239
[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163611915
[[(2R,3R,5R)-5-[2-amino-5-[3-[[(1-amino-2-methylpropan-2-yl)disulfanyl]methoxy]prop-1-ynyl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140914273
[[(3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxy-oxophosphanium
CID 139342032
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[(ethyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174031329
[[(2R,3R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-prop-2-enoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171418236
[[(2R,3S,5R)-5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 162640846
[[5-[4-amino-5-(3-aminoprop-1-ynyl)-2-oxopyrimidin-1-yl]-3-(azidomethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172875164
[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-(methylsulfinothioylmethoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 164761343

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 137213364) is [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CSSCOC1C[C@H](n2cc(C#CCN)c3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is FMHMJPSFCSGZBL-PQDIPPBSSA-N. The full InChI is InChI=1S/C16H24N5O13P3S2/c1-38-39-8-30-10-5-12(21-6-9(3-2-4-17)13-14(21)19-16(18)20-15(13)22)32-11(10)7-31-36(26,27)34-37(28,29)33-35(23,24)25/h6,10-12H,4-5,7-8,17H2,1H3,(H,26,27)(H,28,29)(H2,23,24,25)(H3,18,19,20,22)/t10?,11-,12-/m1/s1.
What are the key properties of [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 651.45 g/mol, XLogP of 0.60, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[2-amino-5-(3-aminoprop-1-ynyl)-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl]-3-[(methyldisulfanyl)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 137213364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).