CID 90086054

C10H12BN5O5PS+ — CID 90086054

IUPAC—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3c(=S)[nH]c4c(N)ncnc43)C(O)[C@@H]2O1
InChIInChI=1S/C10H12BN5O5PS/c11-22(18)19-1-3-6(21-22)5(17)9(20-3)16-8-4(15-10(16)23)7(12)13-2-14-8/h2-3,5-6,9,17-18H,1H2,(H,15,23)(H2,12,13,14)/q+1/t3-,5?,6-,9-,22?/m1/s1
InChIKeyPTRUHBOJZDLMEU-CFEKWVDZSA-N
MW356.09 g/mol
LogP-0.42
Rot. Bonds1

About CID 90086054

CID 90086054 (PubChem CID 90086054) has the molecular formula C10H12BN5O5PS+ and a molecular weight of 356.09 g/mol.

Molecular Properties

Compound NameCID 90086054
PubChem CID90086054
Molecular FormulaC10H12BN5O5PS+
Molecular Weight356.09 g/mol
Exact Mass356.04
IUPAC Name—
SMILES[B][P+]1(O)OC[C@H]2O[C@@H](n3c(=S)[nH]c4c(N)ncnc43)C(O)[C@@H]2O1
InChIInChI=1S/C10H12BN5O5PS/c11-22(18)19-1-3-6(21-22)5(17)9(20-3)16-8-4(15-10(16)23)7(12)13-2-14-8/h2-3,5-6,9,17-18H,1H2,(H,15,23)(H2,12,13,14)/q+1/t3-,5?,6-,9-,22?/m1/s1
InChIKeyPTRUHBOJZDLMEU-CFEKWVDZSA-N
XLogP-0.42
TPSA140.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

sodium 9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purine-8-thione
CID 90678058
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-amino-7H-purin-8-one
CID 14212369
[(2R,3R,4R,5R)-2-(6-amino-8-sulfanylidene-7H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 56994260
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-amino-8-oxo-7H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-bis(sulfanylidene)-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-8-yl]-7H-purin-8-one
CID 163447246
6-amino-9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 57114714
6-amino-9-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-7H-purine-8-thione
CID 14889121
CID 90086112
CID 90086112
CID 90086114
CID 90086114
(4R)-3-(6-aminopurin-9-yl)-2,6-dioxabicyclo[3.2.0]heptan-4-ol
CID 135258372
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-17-yl]-7H-purin-8-one
CID 162769571
6-amino-9-[(1R,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-9-yl)-18-fluoro-3,9,12-trihydroxy-3-oxo-12-sulfanylidene-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-7H-purin-8-one
CID 162769683
(4aR,6R,7R,7aS)-6-(6-amino-8-methylsulfanylpurin-9-yl)-2-hydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 121486849

Frequently Asked Questions

What is the IUPAC name of CID 90086054?
The IUPAC name of CID 90086054 (CID 90086054) is not available.
What is the SMILES notation for CID 90086054?
The canonical SMILES for CID 90086054 is [B][P+]1(O)OC[C@H]2O[C@@H](n3c(=S)[nH]c4c(N)ncnc43)C(O)[C@@H]2O1.
What is the InChIKey of CID 90086054?
The InChIKey is PTRUHBOJZDLMEU-CFEKWVDZSA-N. The full InChI is InChI=1S/C10H12BN5O5PS/c11-22(18)19-1-3-6(21-22)5(17)9(20-3)16-8-4(15-10(16)23)7(12)13-2-14-8/h2-3,5-6,9,17-18H,1H2,(H,15,23)(H2,12,13,14)/q+1/t3-,5?,6-,9-,22?/m1/s1.
What are the key properties of CID 90086054?
CID 90086054 has a molecular weight of 356.09 g/mol, XLogP of -0.42, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90086054 is sourced from PubChem (CID 90086054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).