[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid

C30H42N10O15P2 — CID 126564500

IUPAC[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESCCOP(=O)(CC1O[C@@H](n2cc(C(=O)NO[C@@H]3[C@H](O)[C@@H](OCP(=O)(O)O)O[C@H]3n3cc(C(N)=O)c4c(N)nc(C)nc43)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C30H42N10O15P2/c1-5-51-57(49,52-6-2)9-15-18(41)19(42)28(53-15)39-8-14(17-23(32)35-12(4)37-26(17)39)27(45)38-55-21-20(43)30(50-10-56(46,47)48)54-29(21)40-7-13(24(33)44)16-22(31)34-11(3)36-25(16)40/h7-8,15,18-21,28-30,41-43H,5-6,9-10H2,1-4H3,(H2,33,44)(H,38,45)(H2,31,34,36)(H2,32,35,37)(H2,46,47,48)/t15?,18-,19-,20+,21-,28-,29-,30+/m1/s1
InChIKeyLXYUHCOOJBVPDH-PZSLNJSBSA-N
MW844.67 g/mol
LogP-0.96
Rot. Bonds15

About [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid

[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid (PubChem CID 126564500) has the molecular formula C30H42N10O15P2 and a molecular weight of 844.67 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid
PubChem CID126564500
Molecular FormulaC30H42N10O15P2
Molecular Weight844.67 g/mol
Exact Mass844.23
IUPAC Name[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid
SMILESCCOP(=O)(CC1O[C@@H](n2cc(C(=O)NO[C@@H]3[C@H](O)[C@@H](OCP(=O)(O)O)O[C@H]3n3cc(C(N)=O)c4c(N)nc(C)nc43)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC
InChIInChI=1S/C30H42N10O15P2/c1-5-51-57(49,52-6-2)9-15-18(41)19(42)28(53-15)39-8-14(17-23(32)35-12(4)37-26(17)39)27(45)38-55-21-20(43)30(50-10-56(46,47)48)54-29(21)40-7-13(24(33)44)16-22(31)34-11(3)36-25(16)40/h7-8,15,18-21,28-30,41-43H,5-6,9-10H2,1-4H3,(H2,33,44)(H,38,45)(H2,31,34,36)(H2,32,35,37)(H2,46,47,48)/t15?,18-,19-,20+,21-,28-,29-,30+/m1/s1
InChIKeyLXYUHCOOJBVPDH-PZSLNJSBSA-N
XLogP-0.96
TPSA376.32 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500844.67
LogP ≤ 5-0.96
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid with MolForge

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Related Compounds

4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578511
4-amino-7-[(2R,3R,4S,5R)-5-(diethoxyphosphorylmethoxymethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126562816
[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid
CID 126578512
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl 3-hexadecoxypropyl hydrogen phosphate;[(2S,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylphosphonic acid;[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]oxymethylphosphonic acid;4-amino-7-[(2R,3R,4S,5S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide;4-amino-7-[(2R,5S)-5-[[ethoxy(methoxymethyl)phosphoryl]methoxymethyl]-2,5-dihydrofuran-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 163666831
[(1S,2S,3S,4R)-4-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]oxymethylphosphonic acid
CID 126561959
4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-N,N,2-trimethylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126585939
7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxymethyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 126578503
[(2R,3S,4R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 126564466
3-hexadecoxypropyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 126561799
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 126561949
methyl 2-[[(2R,3S,4R,5R)-5-(4-amino-5-cyano-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetate
CID 134823801
4-amino-7-[(2R,3R,4S)-4-[[C-[4-amino-7-[(2R,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidin-5-yl]-N-hydroxycarbonimidoyl]amino]oxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-sulfonic acid
CID 147134848

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid (CID 126564500) is [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid is CCOP(=O)(CC1O[C@@H](n2cc(C(=O)NO[C@@H]3[C@H](O)[C@@H](OCP(=O)(O)O)O[C@H]3n3cc(C(N)=O)c4c(N)nc(C)nc43)c3c(N)nc(C)nc32)[C@H](O)[C@@H]1O)OCC.
What is the InChIKey of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
The InChIKey is LXYUHCOOJBVPDH-PZSLNJSBSA-N. The full InChI is InChI=1S/C30H42N10O15P2/c1-5-51-57(49,52-6-2)9-15-18(41)19(42)28(53-15)39-8-14(17-23(32)35-12(4)37-26(17)39)27(45)38-55-21-20(43)30(50-10-56(46,47)48)54-29(21)40-7-13(24(33)44)16-22(31)34-11(3)36-25(16)40/h7-8,15,18-21,28-30,41-43H,5-6,9-10H2,1-4H3,(H2,33,44)(H,38,45)(H2,31,34,36)(H2,32,35,37)(H2,46,47,48)/t15?,18-,19-,20+,21-,28-,29-,30+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid?
[(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid has a molecular weight of 844.67 g/mol, XLogP of -0.96, 15 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(4-amino-5-carbamoyl-2-methylpyrrolo[2,3-d]pyrimidin-7-yl)-4-[[4-amino-7-[(2R,3R,4S)-5-(diethoxyphosphorylmethyl)-3,4-dihydroxyoxolan-2-yl]-2-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl]amino]oxy-3-hydroxyoxolan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 126564500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).