[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

C18H28N6O14P2 — CID 118987312

IUPAC[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C2C1C1C(N)=NC(=O)N([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C12
InChIInChI=1S/C18H28N6O14P2/c19-15-11-12-14(13(11)23(17(27)21-15)9-1-5(25)7(37-9)3-35-39(29,30)31)24(18(28)22-16(12)20)10-2-6(26)8(38-10)4-36-40(32,33)34/h5-14,25-26H,1-4H2,(H2,19,21,27)(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1
InChIKeyYOEWMTAQODYVBU-FKZCKFKWSA-N
MW614.40 g/mol
LogP-3.27
Rot. Bonds8

About [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 118987312) has the molecular formula C18H28N6O14P2 and a molecular weight of 614.40 g/mol. Its IUPAC name is [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
PubChem CID118987312
Molecular FormulaC18H28N6O14P2
Molecular Weight614.40 g/mol
Exact Mass614.11
IUPAC Name[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILESNC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C2C1C1C(N)=NC(=O)N([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C12
InChIInChI=1S/C18H28N6O14P2/c19-15-11-12-14(13(11)23(17(27)21-15)9-1-5(25)7(37-9)3-35-39(29,30)31)24(18(28)22-16(12)20)10-2-6(26)8(38-10)4-36-40(32,33)34/h5-14,25-26H,1-4H2,(H2,19,21,27)(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1
InChIKeyYOEWMTAQODYVBU-FKZCKFKWSA-N
XLogP-3.27
TPSA309.82 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500614.40
LogP ≤ 5-3.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 624
[5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydrate
CID 71317334
[(2R,3S,5R)-5-(5-amino-7-oxoimidazo[4,5-d][1,3]oxazin-3-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 102318272
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11046252
[(2R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163654194
[(2R,3S,5R)-3-hydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135398614
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426
CID 131880854
CID 131880854
2'-Deoxyinosine-5'-phosphate sodium
CID 135705215
[(2R,3R,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 20711568

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 118987312) is [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)C2C1C1C(N)=NC(=O)N([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)C12.
What is the InChIKey of [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
The InChIKey is YOEWMTAQODYVBU-FKZCKFKWSA-N. The full InChI is InChI=1S/C18H28N6O14P2/c19-15-11-12-14(13(11)23(17(27)21-15)9-1-5(25)7(37-9)3-35-39(29,30)31)24(18(28)22-16(12)20)10-2-6(26)8(38-10)4-36-40(32,33)34/h5-14,25-26H,1-4H2,(H2,19,21,27)(H2,20,22,28)(H2,29,30,31)(H2,32,33,34)/t5-,6-,7+,8+,9+,10+,11?,12?,13?,14?/m0/s1.
What are the key properties of [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate?
[(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 614.40 g/mol, XLogP of -3.27, 8 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-[6,9-diamino-12-[(2R,4S,5R)-4-hydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-4,11-dioxo-3,5,10,12-tetrazatricyclo[6.4.0.02,7]dodeca-5,9-dien-3-yl]-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118987312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).